N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide

C24H33N5OS — CID 130241645

IUPACN-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide
SMILESCC/C=C\C=C(/N)CCNC(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C24H33N5OS/c1-3-4-5-8-16(25)13-14-26-21(30)15-20-27-23(29(2)17-11-12-17)22-18-9-6-7-10-19(18)31-24(22)28-20/h4-5,8,17H,3,6-7,9-15,25H2,1-2H3,(H,26,30)/b5-4-,16-8-
InChIKeySXEZKJLDTVAQDL-XRGWHMLESA-N
MW439.63 g/mol
LogP4.03
Rot. Bonds9

About N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide

N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide (PubChem CID 130241645) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide
PubChem CID130241645
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC NameN-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide
SMILESCC/C=C\C=C(/N)CCNC(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C24H33N5OS/c1-3-4-5-8-16(25)13-14-26-21(30)15-20-27-23(29(2)17-11-12-17)22-18-9-6-7-10-19(18)31-24(22)28-20/h4-5,8,17H,3,6-7,9-15,25H2,1-2H3,(H,26,30)/b5-4-,16-8-
InChIKeySXEZKJLDTVAQDL-XRGWHMLESA-N
XLogP4.03
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide with MolForge

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Related Compounds

2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 71667336
[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate
CID 118129690
N-cyclohexyl-N,10-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4226095
2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82065570
2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone
CID 130241388
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696055
1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone
CID 130241945
2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 118129692
2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 118129704
methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
CID 70846414
N-methyl-2-[methyl-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 17420855

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide (CID 130241645) is N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide is CC/C=C\C=C(/N)CCNC(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide?
The InChIKey is SXEZKJLDTVAQDL-XRGWHMLESA-N. The full InChI is InChI=1S/C24H33N5OS/c1-3-4-5-8-16(25)13-14-26-21(30)15-20-27-23(29(2)17-11-12-17)22-18-9-6-7-10-19(18)31-24(22)28-20/h4-5,8,17H,3,6-7,9-15,25H2,1-2H3,(H,26,30)/b5-4-,16-8-.
What are the key properties of N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide?
N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide has a molecular weight of 439.63 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 130241645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).